2-methyl-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 393706
• 分子式: C29H37N3O2
• 平均质量: 459.62298
• 单一同位素质量: 459.28857744
• SMILES: N1(C(=O)C(C)C)C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)C(C)C
• InChI: InChI=1S/C29H37N3O2/c1-22(2)29(33)32-17-5-4-13-26(32)15-18-34-27-14-6-9-23(19-27)20-31(3)21-25-11-7-10-24-12-8-16-30-28(24)25/h6-12,14,16,19,22,26H,4-5,13,15,17-18,20-21H2,1-3H3
• InChIKey: ZUBSBKDPKBVEOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}propan-1-one
• 别名: 1-{3-[2-(1-isobutyryl-2-piperidinyl)ethoxy]phenyl}-N-methyl-N-(8-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1067073
• LogD (pH = 7.4): 3.8258998
• Log P: 5.0982533
• 摩尔折射率: 137.7671 cm^3
• 极化性: 55.06039 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.11
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8